PC-Compounds ::= { { id { id cid 58470602 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 16, 12, 36, 11, 12, 7, 10, 11, 14, 15, 8, 12, 27, 9, 28, 29, 10, 30, 31, 32, 33, 13, 14, 34, 35, 16, 17, 19, 18, 37, 20, 21, 20, 38, 39, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 27, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -1772, 10, -4 }, { -53282, 10, -4 }, { -23852, 10, -4 }, { -48357, 10, -4 }, { -43554, 10, -4 }, { 669, 10, -4 }, { -52449, 10, -4 }, { -66377, 10, -4 }, { -65324, 10, -4 }, { -51111, 10, -4 }, { -29897, 10, -4 }, { -51087, 10, -4 }, { -22449, 10, -4 }, { -7921, 10, -4 }, { 13227, 10, -4 }, { 13893, 10, -4 }, { 25018, 10, -4 }, { 37012, 10, -4 }, { 25906, 10, -4 }, { 37427, 10, -4 }, { 49082, 10, -4 }, { 52426, 10, -4 }, { 57368, 10, -4 }, { 64058, 10, -4 }, { 69001, 10, -4 }, { 72345, 10, -4 }, { -49464, 10, -4 }, { -68466, 10, -4 }, { -74358, 10, -4 }, { -72817, 10, -4 }, { -66597, 10, -4 }, { -50665, 10, -4 }, { -46817, 10, -4 }, { -23385, 10, -4 }, { -26971, 10, -4 }, { -52428, 10, -4 }, { 24623, 10, -4 }, { 26304, 10, -4 }, { 46755, 10, -4 }, { 46077, 10, -4 }, { 54909, 10, -4 }, { 66664, 10, -4 }, { 75454, 10, -4 }, { 81402, 10, -4 } }, y { { 26236, 10, -4 }, { -28698, 10, -4 }, { -4119, 10, -4 }, { -2313, 10, -3 }, { 2421, 10, -4 }, { 4211, 10, -4 }, { -58, 10, -2 }, { -209, 10, -4 }, { 5361, 10, -4 }, { 1075, 10, -3 }, { 3087, 10, -4 }, { -19907, 10, -4 }, { 13363, 10, -4 }, { 13434, 10, -4 }, { 7301, 10, -4 }, { 19062, 10, -4 }, { -246, 10, -4 }, { 4134, 10, -4 }, { 23522, 10, -4 }, { 15868, 10, -4 }, { -3626, 10, -4 }, { -13642, 10, -4 }, { -109, 10, -3 }, { -21124, 10, -4 }, { -857, 10, -3 }, { -18587, 10, -4 }, { -5179, 10, -4 }, { 8002, 10, -4 }, { -7634, 10, -4 }, { 13037, 10, -4 }, { -2725, 10, -4 }, { 21094, 10, -4 }, { 10241, 10, -4 }, { 108, 10, -2 }, { 23223, 10, -4 }, { -37999, 10, -4 }, { -9413, 10, -4 }, { 32672, 10, -4 }, { 19295, 10, -4 }, { -15749, 10, -4 }, { 6681, 10, -4 }, { -28923, 10, -4 }, { -6597, 10, -4 }, { -24412, 10, -4 } }, z { { -5979, 10, -4 }, { -12003, 10, -4 }, { -894, 10, -3 }, { 9546, 10, -4 }, { 1294, 10, -4 }, { 722, 10, -3 }, { -6807, 10, -4 }, { -4152, 10, -4 }, { 10024, 10, -4 }, { 10615, 10, -4 }, { -98, 10, -3 }, { -1921, 10, -4 }, { 7162, 10, -4 }, { 3553, 10, -4 }, { 2201, 10, -4 }, { -5331, 10, -4 }, { 4035, 10, -4 }, { -1653, 10, -4 }, { -11072, 10, -4 }, { -9106, 10, -4 }, { 233, 10, -4 }, { -888, 10, -3 }, { 11163, 10, -4 }, { -7065, 10, -4 }, { 12978, 10, -4 }, { 3865, 10, -4 }, { -17326, 10, -4 }, { -11118, 10, -4 }, { -5098, 10, -4 }, { 12149, 10, -4 }, { 17319, 10, -4 }, { 7041, 10, -4 }, { 20657, 10, -4 }, { 17776, 10, -4 }, { 5641, 10, -4 }, { -9004, 10, -4 }, { 9872, 10, -4 }, { -16902, 10, -4 }, { -13544, 10, -4 }, { -17455, 10, -4 }, { 18362, 10, -4 }, { -1416, 10, -3 }, { 21488, 10, -4 }, { 528, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C30CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648218, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45801, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 15123784085527389256", "10162869 55 12535049920543366817", "10369192 42 12540695908314130475", "10670039 82 14129049288311297206", "10753850 27 18187082828469771432", "11963148 33 18263638486171034986", "12166972 35 18408605859929349096", "12236239 1 18341896302800685609", "12422481 6 17632860810918097966", "12616971 3 18335432274394729633", "12760667 363 18333732394704878793", "13533116 47 18410576206446732504", "13540713 4 16662076817931171832", "1361 4 18046070625242553691", "13668630 136 18260267438541491163", "13685833 64 18334858295054618656", "13782708 43 17313099778312966826", "13862211 1 18259984843205914336", "14068700 675 18335139761426142060", "14211702 104 18339930406112085330", "14347332 77 18187364277465928804", "14556957 393 16226626065346528150", "15021287 119 18187654596017814893", "15183329 4 17894628153854811538", "15188451 53 18272366447772650408", "15419008 91 18265592365145528120", "15728490 51 18341326778227714948", "1577012 14 18340211872509229253", "17857418 61 18410293622682169985", "18222031 100 18260269621229019576", "18603816 31 17774988104142019223", "19784866 240 18409452474801782228", "20028762 73 18411981352152666286", "20281389 69 9439404622999615406", "21033648 29 14764081029975780609", "21130935 74 18273213114559867826", "21267235 1 18260554394023286296", "21315763 191 18341615932115496517", "21424621 283 9583514322286634716", "21585482 111 10807669877837762162", "21585483 132 18264190547622796755", "21623969 137 17275386478373380270", "22224240 67 13254786932843589228", "23035841 295 18408605846911740427", "23081809 10 18343025535929197645", "23522609 53 18118999989909230588", "23559900 14 18337667646106252977", "249057 3 18333447626263705757", "2748736 6 10592040241793550610", "2838139 119 7997965761132064378", "3004659 81 18186238437677636712", "312425 54 17846224293498970258", "3383291 50 18335422400186237419", "3472631 163 8574416639711830592", "34797466 226 12829212152413374576", "3504750 166 18269836402386431776", "397830 11 17417234550697504706", "4340502 62 16056879109612277372", "465052 167 18411987974812174404", "5104073 3 17916875741468010233", "531348 171 18333448730091328397", "559249 180 18413389831068940229", "5758199 1 10375867489391019125", "59682541 35 10519696835447304885", "59682541 52 12829484802245109736", "7970288 3 18408884019043380126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 2095, 10, -2 }, { 263, 10, -2 }, { 114, 10, -2 }, { 95, 10, -2 }, { 37, 10, -2 }, { -6, 10, -2 }, { 147, 10, -1 }, { -24, 10, -1 }, { -23, 10, -2 }, { 8, 10, -1 }, { 19, 10, -2 }, { 7, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1111385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 121, 117, 115, 149, 67, 89, 104, 29, 176, 151, 167, 68, 61, 79, 156, 53, 71, 63, 57, 172, 60, 135, 33, 100, 5, 94, 154, 150, 40, 161, 65, 52, 126, 85, 129, 84, 143, 108, 132, 90, 74, 23, 168, 103, 158, 142, 95, 128, 107, 148, 119, 98, 152, 66, 127, 38, 131, 93, 130, 41, 136, 56, 122, 4, 62, 109, 25, 81, 123, 54, 141, 30, 99, 28, 46, 75, 178, 112, 22, 55, 110, 72, 7, 83, 162, 177, 155, 125, 87, 160, 82, 16, 80, 42, 139, 24, 171, 163, 6, 140, 64, 124, 12, 10, 170, 180, 35, 21, 76, 144, 101, 14, 118, 36, 174, 116, 147, 8, 37, 88, 105, 166, 58, 11, 3, 91, 17, 169, 113, 164, 31, 50, 32, 15, 43, 19, 145, 102, 137, 133, 138, 49, 70, 157, 114, 77, 2, 78, 153, 47, 111, 69, 13, 27, 146, 20, 134, 51, 165, 86, 9, 45, 39, 48, 179, 34, 175, 26, 18, 96, 92, 59, 120, 73, 159, 44, 173, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.3", "11 0.57", "12 0.66", "13 0.24", "14 0.2", "15 0.23", "16 0.04", "17 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.66", "6 -0.57", "7 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 2 4 12 anion", "5 1 6 14 15 16 rings", "5 5 7 8 9 10 rings", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }